Structural Properties of Pure Simple Alcohols from Ethanol, Propanol, Butanol, Pentanol, to Hexanol: Comparing Monte Carlo Simulations with Experimental SAXS Data

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F07%3A00359687" target="_blank" >RIV/67985858:_____/07:00359687 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp066139z" target="_blank" >http://dx.doi.org/10.1021/jp066139z</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp066139z" target="_blank" >10.1021/jp066139z</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structural Properties of Pure Simple Alcohols from Ethanol, Propanol, Butanol, Pentanol, to Hexanol: Comparing Monte Carlo Simulations with Experimental SAXS Data

Popis výsledku v původním jazyce

The primary liquid alcohols from ethanol to 1-hexanol were studied utilizing the configurational-bias Monte Carlo (MC) simulations of the modeled alcohols and the small-angle X-ray scattering (SAXS) method. A novel approach for calculating the scatteringintensities from the theoretically obtained MC data by utilizing the Debye equation and their further validation with experimental results was introduced. This method enabled us to make a theoretical analog to the well-known small-angle neutron scattering contrast matching experiment. It revealed the origin of the two alcohol scattering peaks in the SAXS regime of the scattering curves (0.3 A(-1) < q < 3 A(-1)). The outer alcohol scattering peaks were unambiguously ascribed to the correlations betweenthe alcohol hydrocarbon tails and the inner peaks are mainly the consequence of the correlations between oxygen atoms.

Název v anglickém jazyce

Structural Properties of Pure Simple Alcohols from Ethanol, Propanol, Butanol, Pentanol, to Hexanol: Comparing Monte Carlo Simulations with Experimental SAXS Data

Popis výsledku anglicky

The primary liquid alcohols from ethanol to 1-hexanol were studied utilizing the configurational-bias Monte Carlo (MC) simulations of the modeled alcohols and the small-angle X-ray scattering (SAXS) method. A novel approach for calculating the scatteringintensities from the theoretically obtained MC data by utilizing the Debye equation and their further validation with experimental results was introduced. This method enabled us to make a theoretical analog to the well-known small-angle neutron scattering contrast matching experiment. It revealed the origin of the two alcohol scattering peaks in the SAXS regime of the scattering curves (0.3 A(-1) < q < 3 A(-1)). The outer alcohol scattering peaks were unambiguously ascribed to the correlations betweenthe alcohol hydrocarbon tails and the inner peaks are mainly the consequence of the correlations between oxygen atoms.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2007

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

—

Svazek periodika

111

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

1738-1751

Kód UT WoS článku

000244225100034

EID výsledku v databázi Scopus

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